XDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | sing | 1.55Å | 1.41Å | |
| C09 | C08 | sing | 1.55Å | 1.55Å | |
| C10 | C05 | sing | 1.54Å | 1.67Å | |
| O | C | doub | 1.21Å | 1.20Å | |
| C | C03 | sing | 1.51Å | 1.52Å | |
| C08 | CA | sing | 1.54Å | 1.64Å | |
| C03 | N04 | sing | 1.47Å | 1.44Å | |
| C05 | CA | sing | 1.54Å | 1.36Å | |
| C05 | N04 | sing | 1.46Å | 1.49Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| N04 | C11 | sing | 1.35Å | 1.43Å | |
| C11 | O23 | doub | 1.21Å | 1.20Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N22 | C21 | doub | 1.32Å | 1.33Å | Aromatic |
| N22 | C16 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.47Å | 1.46Å | |
| C21 | N20 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | N13 | sing | 1.37Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.35Å | Aromatic |
| N20 | C18 | doub | 1.33Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | N15 | sing | 1.35Å | 1.34Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.43Å | |
| C14 | N15 | doub | 1.30Å | 1.33Å | Aromatic |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C08 | 107.7° | 102.7° |
| C09 | C10 | C05 | 105.4° | 104.2° |
| C09 | C10 | H101 | 110.5° | 110.5° |
| C09 | C10 | H102 | 110.5° | 110.6° |
| C10 | C09 | H092 | 109.9° | 110.7° |
| C10 | C09 | H091 | 109.9° | 110.7° |
| C09 | C08 | CA | 103.1° | 104.2° |
| C09 | C08 | H082 | 111.0° | 110.5° |
| C09 | C08 | H081 | 111.0° | 110.6° |
| C08 | C09 | H092 | 109.9° | 110.7° |
| C08 | C09 | H091 | 109.9° | 110.8° |
| C10 | C05 | CA | 102.5° | 106.6° |
| C10 | C05 | N04 | 111.1° | 110.0° |
| C05 | C10 | H101 | 110.5° | 110.5° |
| C05 | C10 | H102 | 110.5° | 110.5° |
| C10 | C05 | H051 | 107.7° | 110.0° |
| O | C | C03 | 118.5° | 120.0° |
| O | C | OXT | 129.1° | 120.0° |
| C | C03 | N04 | 119.0° | 109.5° |
| C | C03 | H032 | 107.0° | 109.5° |
| C | C03 | H031 | 107.0° | 109.5° |
| C03 | C | OXT | 112.2° | 120.0° |
| C08 | CA | C05 | 102.9° | 106.6° |
| C08 | CA | N | 111.3° | 110.0° |
| C08 | CA | HA | 108.1° | 110.1° |
| CA | C08 | H082 | 111.0° | 110.4° |
| CA | C08 | H081 | 111.0° | 110.5° |
| C03 | N04 | C05 | 121.2° | 120.0° |
| C03 | N04 | C11 | 117.3° | 120.0° |
| N04 | C03 | H032 | 107.1° | 109.4° |
| N04 | C03 | H031 | 107.0° | 109.5° |
| CA | C05 | N04 | 113.6° | 110.1° |
| C05 | CA | N | 112.1° | 110.0° |
| CA | C05 | H051 | 111.8° | 110.1° |
| C05 | CA | HA | 112.1° | 110.0° |
| C05 | N04 | C11 | 121.1° | 120.0° |
| N04 | C05 | H051 | 109.8° | 110.1° |
| N | CA | HA | 110.1° | 110.0° |
| CA | N | H2 | 109.5° | 111.0° |
| CA | N | H | 109.4° | 111.0° |
| N04 | C11 | O23 | 120.8° | 120.0° |
| N04 | C11 | C12 | 117.2° | 120.0° |
| O23 | C11 | C12 | 122.0° | 120.0° |
| C11 | C12 | N13 | 112.0° | 109.5° |
| C11 | C12 | H121 | 108.8° | 109.5° |
| C11 | C12 | H122 | 108.9° | 109.5° |
| C21 | N22 | C16 | 116.9° | 120.6° |
| N22 | C21 | N20 | 123.4° | 122.5° |
| N22 | C21 | H211 | 118.3° | 118.7° |
| N22 | C16 | N13 | 131.8° | 134.9° |
| N22 | C16 | C17 | 122.9° | 119.1° |
| C12 | N13 | C16 | 123.0° | 126.3° |
| C12 | N13 | C14 | 127.2° | 126.2° |
| N13 | C12 | H121 | 108.8° | 109.4° |
| N13 | C12 | H122 | 108.8° | 109.5° |
| C21 | N20 | C18 | 120.2° | 121.2° |
| N20 | C21 | H211 | 118.3° | 118.8° |
| N13 | C16 | C17 | 105.2° | 106.0° |
| C16 | N13 | C14 | 109.8° | 107.5° |
| C16 | C17 | C18 | 115.4° | 118.1° |
| C16 | C17 | N15 | 109.0° | 107.1° |
| N13 | C14 | N15 | 108.4° | 109.9° |
| N13 | C14 | H141 | 125.8° | 125.0° |
| N20 | C18 | C17 | 121.1° | 118.5° |
| N20 | C18 | N19 | 118.0° | 120.8° |
| C18 | C17 | N15 | 135.6° | 134.7° |
| C17 | C18 | N19 | 120.9° | 120.7° |
| C17 | N15 | C14 | 107.6° | 109.5° |
| C18 | N19 | H192 | 109.5° | 120.0° |
| C18 | N19 | H191 | 109.5° | 120.0° |
| N15 | C14 | H141 | 125.8° | 125.0° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.4° | 110.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 110.5° |
| H092 | C09 | H091 | 109.5° | 110.8° |
| H2 | N | H | 109.5° | 111.0° |
| H192 | N19 | H191 | 109.5° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C08 | H092 | 119.7° | 118.3° |
| C10 | C09 | C08 | H091 | 119.7° | 118.3° |
| C09 | C10 | C05 | H101 | 119.4° | 118.7° |
| C09 | C10 | C05 | H102 | 119.4° | 118.8° |
| C10 | C09 | C08 | CA | 8.2° | 38.0° |
| C09 | C10 | C05 | CA | 38.8° | 23.6° |
| C09 | C10 | C05 | N04 | 160.4° | 95.7° |
| C09 | C10 | H101 | H102 | 121.9° | 122.7° |
| C09 | C10 | C05 | H051 | 79.3° | 142.9° |
| C10 | C09 | C08 | H082 | 110.7° | 156.6° |
| C10 | C09 | C08 | H081 | 127.2° | 80.8° |
| C10 | C09 | H092 | H091 | 120.8° | 123.3° |
| C08 | C09 | C10 | C05 | 15.3° | 38.0° |
| C09 | C08 | CA | H082 | 119.0° | 118.7° |
| C09 | C08 | CA | H081 | 119.0° | 118.9° |
| C09 | C08 | CA | C05 | 33.9° | 23.6° |
| C09 | C08 | CA | N | 154.2° | 142.9° |
| C08 | C09 | C10 | H101 | 104.0° | 80.7° |
| C08 | C09 | C10 | H102 | 134.7° | 156.7° |
| C09 | C08 | CA | HA | 84.8° | 95.7° |
| C09 | C08 | H082 | H081 | 123.0° | 122.7° |
| C08 | C09 | H092 | H091 | 120.8° | 123.4° |
| C10 | C05 | CA | C08 | 41.7° | 0.0° |
| C10 | C05 | N04 | C03 | 53.6° | 55.9° |
| C10 | C05 | CA | N04 | 119.9° | 119.3° |
| C10 | C05 | CA | H051 | 115.1° | 119.2° |
| C10 | C05 | N04 | H051 | 119.0° | 121.4° |
| C10 | C05 | CA | N | 161.3° | 119.3° |
| C10 | C05 | N04 | C11 | 133.0° | 124.1° |
| C05 | C10 | H101 | H102 | 121.9° | 122.6° |
| C10 | C05 | CA | HA | 74.3° | 119.3° |
| C05 | C10 | C09 | H092 | 104.4° | 156.3° |
| C05 | C10 | C09 | H091 | 135.1° | 80.4° |
| O | C | C03 | OXT | 174.6° | 180.0° |
| O | C | C03 | N04 | 175.6° | 5.5° |
| O | C | C03 | H032 | 63.0° | 125.4° |
| O | C | C03 | H031 | 54.3° | 114.6° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | C03 | N04 | H032 | 121.3° | 120.0° |
| C | C03 | N04 | H031 | 121.3° | 120.1° |
| C | C03 | N04 | C05 | 110.5° | 95.8° |
| C | C03 | N04 | C11 | 75.8° | 84.2° |
| C | C03 | H032 | H031 | 115.7° | 120.1° |
| C03 | C | OXT | HXT | 173.8° | 180.0° |
| C08 | CA | C05 | N | 119.7° | 119.3° |
| C08 | CA | C05 | HA | 115.9° | 119.3° |
| C08 | CA | C05 | N04 | 161.6° | 119.3° |
| C08 | CA | N | HA | 119.8° | 121.4° |
| C08 | CA | C05 | H051 | 73.4° | 119.3° |
| CA | C08 | H082 | H081 | 123.0° | 122.5° |
| CA | C08 | C09 | H092 | 128.0° | 156.2° |
| CA | C08 | C09 | H091 | 111.5° | 80.4° |
| C08 | CA | N | H2 | 180.0° | 62.9° |
| C08 | CA | N | H | 60.0° | 173.2° |
| C03 | N04 | C05 | CA | 61.4° | 61.2° |
| C03 | N04 | C05 | C11 | 173.5° | 180.0° |
| C03 | N04 | C11 | O23 | 4.2° | 5.2° |
| C03 | N04 | C11 | C12 | 177.7° | 174.8° |
| N04 | C03 | H032 | H031 | 115.7° | 120.0° |
| C03 | N04 | C05 | H051 | 172.6° | 177.3° |
| N04 | C03 | C | OXT | 9.8° | 174.5° |
| CA | C05 | N04 | H051 | 126.0° | 121.5° |
| C05 | CA | N | HA | 125.5° | 121.4° |
| CA | C05 | N04 | C11 | 112.1° | 118.7° |
| CA | C05 | C10 | H101 | 80.6° | 95.1° |
| CA | C05 | C10 | H102 | 158.1° | 142.4° |
| C05 | CA | C08 | H082 | 85.0° | 142.3° |
| C05 | CA | C08 | H081 | 152.9° | 95.2° |
| C05 | CA | N | H2 | 65.3° | 180.0° |
| C05 | CA | N | H | 54.7° | 56.0° |
| N04 | C05 | CA | N | 78.7° | 121.4° |
| C05 | N04 | C11 | O23 | 177.9° | 174.8° |
| C05 | N04 | C11 | C12 | 4.0° | 5.2° |
| N04 | C05 | C10 | H101 | 41.0° | 145.6° |
| N04 | C05 | C10 | H102 | 80.2° | 23.1° |
| C05 | N04 | C03 | H032 | 10.8° | 24.2° |
| C05 | N04 | C03 | H031 | 128.2° | 144.1° |
| N04 | C05 | CA | HA | 45.7° | 0.1° |
| N | CA | C05 | H051 | 46.3° | 0.0° |
| N | CA | C08 | H082 | 35.2° | 98.4° |
| N | CA | C08 | H081 | 86.8° | 24.1° |
| CA | N | H2 | H | 120.0° | 124.0° |
| N04 | C11 | O23 | C12 | 178.1° | 180.0° |
| N04 | C11 | C12 | N13 | 177.4° | 175.0° |
| N04 | C11 | C12 | H121 | 57.0° | 65.1° |
| N04 | C11 | C12 | H122 | 62.2° | 55.0° |
| C11 | N04 | C03 | H032 | 162.9° | 155.8° |
| C11 | N04 | C03 | H031 | 45.5° | 35.9° |
| C11 | N04 | C05 | H051 | 13.9° | 2.7° |
| O23 | C11 | C12 | N13 | 0.7° | 5.0° |
| O23 | C11 | C12 | H121 | 121.1° | 114.9° |
| O23 | C11 | C12 | H122 | 119.6° | 125.0° |
| C11 | C12 | N13 | H121 | 120.4° | 120.0° |
| C11 | C12 | N13 | H122 | 120.4° | 120.0° |
| C11 | C12 | N13 | C16 | 96.4° | 85.0° |
| C11 | C12 | N13 | C14 | 84.8° | 95.0° |
| C11 | C12 | H121 | H122 | 118.9° | 120.1° |
| N22 | C21 | N20 | H211 | 180.0° | 179.8° |
| C21 | N22 | C16 | N13 | 177.5° | 179.9° |
| C21 | N22 | C16 | C17 | 0.1° | 0.4° |
| N22 | C21 | N20 | C18 | 1.6° | 0.2° |
| N22 | C16 | N13 | C12 | 0.0° | 0.1° |
| C16 | N22 | C21 | N20 | 1.1° | 0.4° |
| N22 | C16 | N13 | C17 | 177.9° | 179.8° |
| N22 | C16 | N13 | C14 | 179.1° | 180.0° |
| N22 | C16 | C17 | C18 | 0.3° | 0.2° |
| N22 | C16 | C17 | N15 | 179.7° | 179.8° |
| C16 | N22 | C21 | H211 | 178.8° | 179.8° |
| C12 | N13 | C16 | C14 | 179.0° | 179.9° |
| C12 | N13 | C16 | C17 | 177.9° | 179.7° |
| C12 | N13 | C14 | N15 | 178.7° | 180.0° |
| N13 | C12 | H121 | H122 | 118.8° | 120.0° |
| C12 | N13 | C14 | H141 | 1.3° | 0.3° |
| C21 | N20 | C18 | C17 | 1.0° | 0.0° |
| C21 | N20 | C18 | N19 | 179.0° | 180.0° |
| N13 | C16 | C17 | C18 | 178.5° | 180.0° |
| N13 | C16 | C17 | N15 | 1.5° | 0.4° |
| C16 | N13 | C14 | N15 | 0.3° | 0.0° |
| C16 | N13 | C12 | H121 | 24.0° | 35.0° |
| C16 | N13 | C12 | H122 | 143.2° | 155.0° |
| C16 | N13 | C14 | H141 | 179.7° | 179.8° |
| C17 | C16 | N13 | C14 | 1.1° | 0.2° |
| C16 | C17 | C18 | N20 | 0.1° | 0.0° |
| C16 | C17 | C18 | N15 | 179.9° | 179.5° |
| C16 | C17 | C18 | N19 | 179.9° | 180.0° |
| C16 | C17 | N15 | C14 | 1.4° | 0.4° |
| N13 | C14 | N15 | C17 | 0.6° | 0.3° |
| N13 | C14 | N15 | H141 | 180.0° | 179.8° |
| C14 | N13 | C12 | H121 | 154.8° | 145.1° |
| C14 | N13 | C12 | H122 | 35.7° | 25.0° |
| N20 | C18 | C17 | N19 | 180.0° | 180.0° |
| N20 | C18 | C17 | N15 | 179.8° | 179.5° |
| C18 | N20 | C21 | H211 | 178.4° | 180.0° |
| N20 | C18 | N19 | H192 | 0.0° | 180.0° |
| N20 | C18 | N19 | H191 | 120.0° | 0.0° |
| C18 | C17 | N15 | C14 | 178.7° | 179.9° |
| C17 | C18 | N19 | H192 | 180.0° | 0.0° |
| C17 | C18 | N19 | H191 | 60.0° | 180.0° |
| N15 | C17 | C18 | N19 | 0.2° | 0.5° |
| C17 | N15 | C14 | H141 | 179.3° | 180.0° |
| C18 | N19 | H192 | H191 | 120.0° | 180.0° |
| H101 | C10 | C05 | H051 | 161.3° | 24.2° |
| H101 | C10 | C09 | H092 | 136.3° | 37.6° |
| H101 | C10 | C09 | H091 | 15.7° | 160.9° |
| H102 | C10 | C05 | H051 | 40.1° | 98.3° |
| H102 | C10 | C09 | H092 | 15.0° | 85.0° |
| H102 | C10 | C09 | H091 | 105.6° | 38.3° |
| H032 | C03 | C | OXT | 111.6° | 54.6° |
| H031 | C03 | C | OXT | 131.1° | 65.4° |
| H051 | C05 | CA | HA | 170.7° | 121.4° |
| HA | CA | C08 | H082 | 156.3° | 23.0° |
| HA | CA | C08 | H081 | 34.2° | 145.5° |
| HA | CA | N | H2 | 60.2° | 58.6° |
| HA | CA | N | H | 179.8° | 65.4° |
| H082 | C08 | C09 | H092 | 9.0° | 85.1° |
| H082 | C08 | C09 | H091 | 129.6° | 38.3° |
| H081 | C08 | C09 | H092 | 113.0° | 37.5° |
| H081 | C08 | C09 | H091 | 7.5° | 160.9° |
